[Pw_forum] error becsum PAW calculation

[Paolo Giannozzi]

Your answer was gobbled by my mailer (likely due to the attached make.sys
file that many mailers reject). Anyway: it works for me with the same QE
version, compilation (icc instead of cc, fftw3 from mkl) and execution
mode. I would try first a different compiler (mine is Intel v.12, quite old)

Paolo

On Sat, Apr 9, 2016 at 12:44 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> It works for me. It might be something that happens only in some special
> cases. Please provide input and output of both the scf and the nscf
> calculations.
>
> Paolo
>
> On Fri, Apr 8, 2016 at 5:58 PM, Federico Iori <federico.iori at u-psud.fr>
> wrote:
>
>> Hi all.
>>
>> I am doing a calculation on GaAs with PAW pseudo:
>>
>> Ga.pbe-dn-kjpaw_psl.0.2.UPF
>> As.pbe-n-kjpaw_psl.0.2.UPF
>>
>> and when doing a NSCF run and therefore when QE is supposed to read the
>> .save repository I got this error:
>>
>> Error in routine read_rho_general (1):
>> Reading PAW becsum
>>
>> I tried with QE 5.2.0 and QE 5.3.0 but with alway the same result.
>> From the source code it seems to me an error in reading the xml files
>> contained in the .save directory....
>> but I do not have any idea how to fix it....
>>
>> any suggestions?
>> Thanks in advance.
>>
>> *****
>> Here the input I am using
>> &control
>>     calculation = 'nscf'
>>     restart_mode='from_scratch',
>>     prefix='gaas',
>>     pseudo_dir =
>> '/home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE'
>>     outdir='./'
>>     wf_collect=.true.
>>  /
>>  &system
>>     ibrav= 2
>>     celldm(1) = 10.8828
>>     nat=  2
>>     ntyp= 2
>>     ecutwfc = 50
>>     nbnd=20
>>   /
>>  &electrons
>>     diagonalization='david'
>>     mixing_mode = 'plain'
>>     mixing_beta = 0.7
>>     conv_thr =  1.0d-8
>>  /
>> ATOMIC_SPECIES
>>  Ga  69.72  Ga.pbe-dn-kjpaw_psl.0.2.UPF
>>  As  74.92  As.pbe-n-kjpaw_psl.0.2.UPF
>> ATOMIC_POSITIONS {crystal}
>>  Ga 0.00 0.00 0.00
>>  As 0.25 0.25 0.25
>> K_POINTS {automatic}
>> 24 24 24 0 0 0
>>
>>
>>
>> [image: Université Paris-Sud]
>> *Federico IORI*
>> Marie Curie Fellow
>> Laboratoire de Physique des Solides
>> Bâtiment 510 - Rue André Rivière
>> 91400 Orsay
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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